4-[5-[(1S)-3-amino-1-hydroxypropyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol

C12H12F3N3O3 — CID 136755757

IUPAC4-[5-[(1S)-3-amino-1-hydroxypropyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol
SMILESNCC[C@H](O)c1nc(-c2ccc(O)c(C(F)(F)F)c2)no1
InChIInChI=1S/C12H12F3N3O3/c13-12(14,15)7-5-6(1-2-8(7)19)10-17-11(21-18-10)9(20)3-4-16/h1-2,5,9,19-20H,3-4,16H2/t9-/m0/s1
InChIKeyOMLJUMKGQROVJB-VIFPVBQESA-N
MW303.24 g/mol
LogP1.84
Rot. Bonds4

About 4-[5-[(1S)-3-amino-1-hydroxypropyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol

4-[5-[(1S)-3-amino-1-hydroxypropyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol (PubChem CID 136755757) has the molecular formula C12H12F3N3O3 and a molecular weight of 303.24 g/mol. Its IUPAC name is 4-[5-[(1S)-3-amino-1-hydroxypropyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol.

Molecular Properties

Compound Name4-[5-[(1S)-3-amino-1-hydroxypropyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol
PubChem CID136755757
Molecular FormulaC12H12F3N3O3
Molecular Weight303.24 g/mol
Exact Mass303.08
IUPAC Name4-[5-[(1S)-3-amino-1-hydroxypropyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol
SMILESNCC[C@H](O)c1nc(-c2ccc(O)c(C(F)(F)F)c2)no1
InChIInChI=1S/C12H12F3N3O3/c13-12(14,15)7-5-6(1-2-8(7)19)10-17-11(21-18-10)9(20)3-4-16/h1-2,5,9,19-20H,3-4,16H2/t9-/m0/s1
InChIKeyOMLJUMKGQROVJB-VIFPVBQESA-N
XLogP1.84
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-[(1S)-3-amino-1-hydroxypropyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenol
CID 136755763
3-amino-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 107836623
3-amino-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 114006924
3-amino-1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 107837454
4-[5-(2-aminobutan-2-yl)-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol
CID 136967993
3-amino-1-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-ol
CID 107836732
3-amino-1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 107837393
4-[5-[2-(methylamino)ethyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol
CID 136967992
4-[5-[(1S)-1-aminobutyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenol
CID 136999024
4-[5-[2-(ethylamino)ethyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol
CID 136968003
2-amino-1-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 114016203
4-[3-(3-amino-1H-indazol-6-yl)-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)phenol
CID 143554680

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1S)-3-amino-1-hydroxypropyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol?
The IUPAC name of 4-[5-[(1S)-3-amino-1-hydroxypropyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol (CID 136755757) is 4-[5-[(1S)-3-amino-1-hydroxypropyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol.
What is the SMILES notation for 4-[5-[(1S)-3-amino-1-hydroxypropyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol?
The canonical SMILES for 4-[5-[(1S)-3-amino-1-hydroxypropyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol is NCC[C@H](O)c1nc(-c2ccc(O)c(C(F)(F)F)c2)no1.
What is the InChIKey of 4-[5-[(1S)-3-amino-1-hydroxypropyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol?
The InChIKey is OMLJUMKGQROVJB-VIFPVBQESA-N. The full InChI is InChI=1S/C12H12F3N3O3/c13-12(14,15)7-5-6(1-2-8(7)19)10-17-11(21-18-10)9(20)3-4-16/h1-2,5,9,19-20H,3-4,16H2/t9-/m0/s1.
What are the key properties of 4-[5-[(1S)-3-amino-1-hydroxypropyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol?
4-[5-[(1S)-3-amino-1-hydroxypropyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol has a molecular weight of 303.24 g/mol, XLogP of 1.84, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1S)-3-amino-1-hydroxypropyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol is sourced from PubChem (CID 136755757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).